1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one

C₁₆H₁₄N₈O — CID 159452543

About 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one

1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one (PubChem CID 159452543) has the molecular formula C₁₆H₁₄N₈O and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one
• PubChem CID: 159452543
• Molecular Formula: C₁₆H₁₄N₈O
• Molecular Weight: 334.34 g/mol
• Exact Mass: 334.13
• IUPAC Name: 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one
• SMILES: O=C(CCc1cn(Cc2ncncn2)nn1)c1n[nH]c2ccccc12
• InChI: InChI=1S/C16H14N8O/c25-14(16-12-3-1-2-4-13(12)21-22-16)6-5-11-7-24(23-20-11)8-15-18-9-17-10-19-15/h1-4,7,9-10H,5-6,8H2,(H,21,22)
• InChIKey: XSNFPPFMDFWLIB-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.34
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one?

The IUPAC name of 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one (CID 159452543) is 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one.

What is the SMILES notation for 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one?

The canonical SMILES for 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one is O=C(CCc1cn(Cc2ncncn2)nn1)c1n[nH]c2ccccc12.

What is the InChIKey of 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one?

The InChIKey is XSNFPPFMDFWLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8O/c25-14(16-12-3-1-2-4-13(12)21-22-16)6-5-11-7-24(23-20-11)8-15-18-9-17-10-19-15/h1-4,7,9-10H,5-6,8H2,(H,21,22).

What are the key properties of 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one?

1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one has a molecular weight of 334.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one is sourced from PubChem (CID 159452543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159452543 — identifiers, structure, computed properties (public domain)

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